The role of carbon allotropes on the radiation resistance of Cu-based nanocomposites: An atomistic, energetic, and thermodynamic perspective

[Display omitted] •It has been expected that Cu-carbon allotrope nanocomposites have excellent neutron irradiation resistance.•Graphdiyne isn’t a stable plane during collision cascades and can greatly affect the radiation resistance of Cu-Graphdiyne nanocomposite.•Cu-Graphene and Cu-Graphane nanocomposites have a low barrier for the interstitial emission mechanism to annihilate the vacancies near the interface.•High radiation resistance of Cu-Graphane nanocomposite implies that this carbon allotrope is appropriate to suggest as the two-dimensional polymer of hydrogen and carbon to design structures with high radiation resistance. Carbon allotropes can be considered as an excellent radiation resistance enhancer in metal-Graphene nanocomposites (NCs). Many research groups studied the radiationresistanceand interface stability of metal-Graphene NCs and revealed that Graphene can improve the radiation resistance of NCs under irradiation. Other allotropes of carbon have not been studied up to now. Therefore, in this work, four Cu-based NCs such as Cu-Graphene, Cu-Graphyne, Cu-Graphdiyne, and Cu-Graphane were studied by molecular dynamics (MD) to understand the role of carbon allotropes on the radiation resistance of Cu-based NCs. Compared with pure copper; four Cu-based NCs have fewer residual defects in the bulk region after irradiation. The results demonstrated that the interface of these NCs acts as a sink for radiation-induced defects, and preferentially traps interstitials over vacancies. The results of energetic calculations indicate the defect formation energy is reduced in the vicinity of interface regions. Compared with Cu-Graphyne and Cu-Graphdiyne, Cu-Graphene and Cu-Graphane have low segregation energy for interstitial emission mechanism to annihilate vacancies. Also, Cu/Graphane/Cu interface has a higher strength of interaction and attraction with vacancies due to the low value of vacancy formation energy (Evac). Thermodynamic and structural analyses reveal that Graphdiyne plane isn’t a stable plane during collision cascades. The results of this study can provide a fundamental perspective on the radiation resistance of Cu-based NCs including different carbon allotropes to select the best allotrope to improve the radiation resistance of NC for using in extreme radiation environments.